For a reliable fully-relativistic Korringa-Kohn-Rostoker Green function method, an accurate solution of the underlying single-site scattering problem is necessary. We present an extensive discussion on numerical solutions of the related differential equations by means of standard methods for a direct solution and by means of integral equations. Our implementation is tested and exemplarily demonstrated for a spherically symmetric treatment of a Coulomb potential and for a Mathieu potential to cover the full-potential implementation. For the Coulomb potential we include an analytic discussion of the asymptotic behaviour of irregular scattering solutions close to the origin (r << 1).

By means of detailed electronic structure calculations, we show that strained HgTe(x)S(1-x) alloys show a surprisingly rich topological phase diagram. In the strong topological insulator phase, the spin chirality of the topological nontrivial surface states can be reversed by adjusting the alloy concentration x and the strain. On top of this, we predict two semimetallic topological phases, namely, a Dirac semimetal and a Weyl semimetal. The topological phases are characterized by their Z2 invariants and their mirror Chern numbers.

Spin-dependent electronic transport through multiferroic Co/PbTiO3/Co tunnel junctions is studied theoretically. Conductances calculated within the Landauer-Büttiker formalism yield both a large tunnel magnetoresistance (TMR) and a large tunnel electroresistance (TER). On top of this, we establish a four-conductance state. The conductances depend crucially on the details of the electronic structure at the interfaces. In particular, the spin polarization of the tunneling electronic states is affected by the hybridization of orbitals and the associated charge transfer at both interfaces. Digital doping of the PbTiO3 barrier with Zr impurities at the TiO2/Co2 interface significantly enhances the TMR. In addition, it removes the metalization of the barrier.

This corrects the article DOI: 10.1103/PhysRevLett.114.236805.

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